(15Z,18Z)-1-(dimethylamino)-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-3-one

C44H81NO — CID 58069557

IUPAC(15Z,18Z)-1-(dimethylamino)-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-3-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CCC(=O)CCN(C)C
InChIInChI=1S/C44H81NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(39-40-44(46)41-42-45(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyGEZJDUXWLMMAJH-KWXKLSQISA-N
MW640.14 g/mol
LogP14.31
Rot. Bonds36

About (15Z,18Z)-1-(dimethylamino)-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-3-one

(15Z,18Z)-1-(dimethylamino)-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-3-one (PubChem CID 58069557) has the molecular formula C44H81NO and a molecular weight of 640.14 g/mol. Its IUPAC name is (15Z,18Z)-1-(dimethylamino)-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-3-one.

Molecular Properties

Compound Name(15Z,18Z)-1-(dimethylamino)-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-3-one
PubChem CID58069557
Molecular FormulaC44H81NO
Molecular Weight640.14 g/mol
Exact Mass639.63
IUPAC Name(15Z,18Z)-1-(dimethylamino)-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-3-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CCC(=O)CCN(C)C
InChIInChI=1S/C44H81NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(39-40-44(46)41-42-45(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyGEZJDUXWLMMAJH-KWXKLSQISA-N
XLogP14.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.14
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (15Z,18Z)-1-(dimethylamino)-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-3-one?
The IUPAC name of (15Z,18Z)-1-(dimethylamino)-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-3-one (CID 58069557) is (15Z,18Z)-1-(dimethylamino)-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-3-one.
What is the SMILES notation for (15Z,18Z)-1-(dimethylamino)-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-3-one?
The canonical SMILES for (15Z,18Z)-1-(dimethylamino)-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-3-one is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CCC(=O)CCN(C)C.
What is the InChIKey of (15Z,18Z)-1-(dimethylamino)-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-3-one?
The InChIKey is GEZJDUXWLMMAJH-KWXKLSQISA-N. The full InChI is InChI=1S/C44H81NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(39-40-44(46)41-42-45(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of (15Z,18Z)-1-(dimethylamino)-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-3-one?
(15Z,18Z)-1-(dimethylamino)-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-3-one has a molecular weight of 640.14 g/mol, XLogP of 14.31, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15Z,18Z)-1-(dimethylamino)-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-3-one is sourced from PubChem (CID 58069557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).